NANOSIN-ZINC04256484

MMsINC code: MMs02204669

• Type: Neutral
• Formula: C₂₈H₄₂N₄O₆
• SMILES: OC(=O)c1cc(C(O)=O)c(cc1C(=O)NC1CC(NC(C1)(C)C)(C)C)C(=O)NC1CC(NC(C1)(C)C)(C)C
• InChI: InChI=1/C28H42N4O6/c1-25(2)11-15(12-26(3,4)31-25)29-21(33)17-9-18(20(24(37)38)10-19(17)23(35)36)22(34)30-16-13-27(5,6)32-28(7,8)14-16/h9-10,15-16,31-32H,11-14H2,1-8H3,(H,29,33)(H,30,34)(H,35,36)(H,37,38)

Potential Energy
Epot(MMFF94)=98.9448 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 530.666 g/mol
• logS: -4.87226
• SlogP: 3.161
• Reactive groups: 0

Topological Properties

• Globularity: 0.101562
• Sterimol/B1: 3.83272
• Sterimol/B2: 5.4361
• Sterimol/B3: 5.51657
• Sterimol/B4: 8.14062
• Sterimol/L: 18.5212

Surface and Volume Properties

• Accessible surface: 854.038
• Positive charged surface: 582.552
• Negative charged surface: 271.486
• Volume: 515.75
• Hydrophobic surface: 483.167
• Hydrophilic surface: 370.871

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0